Compound Detail
CHEMBL1767016
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C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@]2(C)c2ccccc2)CCN1c1ccc(C#N)s1
Basic Information
| ChEMBL ID | CHEMBL1767016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOFOGNHCTQAGAM-AHWCRGGASA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
2.40
ALogP
6
HBA
2
HBD
113.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 41955.52 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.833 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 15900.0 | nM | Rattus norvegicus |
| F | 119.0 | % | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence pla... | 21417219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417219 | 10.1021/jm101609j | Rattus norvegicus | 6 |
| 21417219 | 10.1021/jm101609j | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
| 21417219 | 10.1021/jm101609j | Matrix metalloproteinase-14 | 1 |
| 21417219 | 10.1021/jm101609j | Interstitial collagenase | 1 |
| 21417219 | 10.1021/jm101609j | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 3A4 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2C9 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2D6 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 1A2 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2A6 | 1 |
| 21417219 | 10.1021/jm101609j | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine